REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lbd_1_A DATA FIRST_RESID 225 DATA SEQUENCE SANEDMPVER ILEAELAVEP KTETYVEANM GLNPSSPNDP VTNICQAADK DATA SEQUENCE QLFTLVEWAK RIPHFSELPL DDQVILLRAG WNELLIASFS HRSIAVKDGI DATA SEQUENCE LLATGLHVHR NSAHSAGVGA IFDRVLTELV SKMRDMQMDK TELGCLRAIV DATA SEQUENCE LFNPDSKGLS NPAEVEALRE KVYASLEAYC KHKYPEQPGR FAKLLLRLPA DATA SEQUENCE LRSIGLKCLE HLFFFKLIGD TPIDTFLMEM LEAPHQMT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 225 S HA 0.000 nan 4.470 nan 0.000 0.327 225 S C 0.000 174.601 174.600 0.001 0.000 1.055 225 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 225 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 226 A N 1.598 124.423 122.820 0.009 0.000 2.382 226 A HA 0.446 4.766 4.320 -0.000 0.000 0.228 226 A C 1.434 179.027 177.584 0.015 0.000 1.217 226 A CA 0.176 52.219 52.037 0.009 0.000 0.923 226 A CB -0.313 18.691 19.000 0.007 0.000 0.979 226 A HN 0.463 nan 8.150 nan 0.000 0.515 227 N N -0.086 118.627 118.700 0.023 0.000 2.571 227 N HA -0.088 4.652 4.740 -0.000 0.000 0.189 227 N C 1.184 176.704 175.510 0.016 0.000 1.154 227 N CA 0.513 53.578 53.050 0.026 0.000 0.907 227 N CB 0.254 38.765 38.487 0.039 0.000 0.977 227 N HN 0.540 nan 8.380 nan 0.000 0.449 228 E N 0.585 120.795 120.200 0.016 0.000 2.112 228 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 228 E C 0.528 177.151 176.600 0.039 0.000 0.979 228 E CA 1.044 57.457 56.400 0.020 0.000 0.814 228 E CB 0.254 29.964 29.700 0.016 0.000 0.762 228 E HN 0.250 nan 8.360 nan 0.000 0.460 229 D N -1.235 119.194 120.400 0.049 0.000 2.367 229 D HA 0.091 4.731 4.640 -0.000 0.000 0.207 229 D C -0.152 176.189 176.300 0.068 0.000 1.034 229 D CA 0.328 54.407 54.000 0.132 0.000 0.861 229 D CB 0.606 41.476 40.800 0.116 0.000 0.943 229 D HN 0.083 nan 8.370 nan 0.000 0.515 230 M N 1.356 120.946 119.600 -0.016 0.000 2.197 230 M HA 0.201 4.681 4.480 -0.000 0.000 0.226 230 M C -2.887 173.395 176.300 -0.031 0.000 0.970 230 M CA -1.306 53.953 55.300 -0.070 0.000 1.036 230 M CB 2.448 35.021 32.600 -0.045 0.000 2.437 230 M HN -0.302 nan 8.290 nan 0.000 0.432 231 P HA 0.198 nan 4.420 nan 0.000 0.286 231 P C 0.978 178.272 177.300 -0.010 0.000 1.321 231 P CA -0.160 62.934 63.100 -0.010 0.000 0.790 231 P CB 1.353 33.044 31.700 -0.014 0.000 0.897 232 V N 4.003 123.921 119.914 0.007 0.000 2.363 232 V HA -0.307 3.813 4.120 -0.000 0.000 0.254 232 V C 2.227 178.300 176.094 -0.035 0.000 1.074 232 V CA 2.229 64.511 62.300 -0.030 0.000 1.069 232 V CB -1.155 30.648 31.823 -0.033 0.000 0.659 232 V HN 0.461 nan 8.190 nan 0.000 0.455 233 E N -0.182 120.021 120.200 0.005 0.000 2.097 233 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 233 E C 2.325 178.924 176.600 -0.003 0.000 1.000 233 E CA 1.431 57.839 56.400 0.013 0.000 0.804 233 E CB -0.365 29.351 29.700 0.027 0.000 0.740 233 E HN 0.489 nan 8.360 nan 0.000 0.454 234 R N -0.068 120.422 120.500 -0.016 0.000 2.081 234 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 234 R C 1.865 178.146 176.300 -0.031 0.000 1.131 234 R CA 0.965 57.047 56.100 -0.030 0.000 0.960 234 R CB -0.103 30.166 30.300 -0.052 0.000 0.856 234 R HN 0.140 nan 8.270 nan 0.000 0.436 235 I N 0.697 121.253 120.570 -0.023 0.000 2.676 235 I HA -0.198 3.972 4.170 -0.000 0.000 0.259 235 I C 2.052 178.200 176.117 0.051 0.000 1.194 235 I CA 0.987 62.293 61.300 0.011 0.000 1.473 235 I CB -0.794 37.226 38.000 0.033 0.000 1.096 235 I HN 0.320 nan 8.210 nan 0.000 0.443 236 L N 0.245 121.479 121.223 0.017 0.000 2.044 236 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 236 L C 2.575 179.475 176.870 0.049 0.000 1.075 236 L CA 1.355 56.215 54.840 0.032 0.000 0.747 236 L CB -0.239 41.828 42.059 0.012 0.000 0.903 236 L HN 0.149 nan 8.230 nan 0.000 0.435 237 E N 0.601 120.817 120.200 0.027 0.000 2.070 237 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 237 E C 1.997 178.613 176.600 0.028 0.000 1.004 237 E CA 1.742 58.154 56.400 0.020 0.000 0.805 237 E CB -0.045 29.654 29.700 -0.002 0.000 0.744 237 E HN 0.577 nan 8.360 nan 0.000 0.451 238 A N 1.194 124.028 122.820 0.023 0.000 1.902 238 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 238 A C 2.090 179.799 177.584 0.209 0.000 1.181 238 A CA 1.512 53.565 52.037 0.026 0.000 0.623 238 A CB -0.350 18.555 19.000 -0.158 0.000 0.818 238 A HN 0.169 nan 8.150 nan 0.000 0.443 239 E N -0.029 120.333 120.200 0.271 0.000 2.028 239 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 239 E C 2.118 178.801 176.600 0.139 0.000 0.988 239 E CA 0.892 57.450 56.400 0.262 0.000 0.799 239 E CB -0.477 29.328 29.700 0.175 0.000 0.755 239 E HN 0.640 nan 8.360 nan 0.000 0.447 240 L N 0.679 121.959 121.223 0.096 0.000 2.079 240 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 240 L C 2.282 179.183 176.870 0.050 0.000 1.081 240 L CA 1.079 55.956 54.840 0.061 0.000 0.752 240 L CB -0.427 41.661 42.059 0.048 0.000 0.896 240 L HN 0.050 nan 8.230 nan 0.000 0.433 241 A N -1.418 121.433 122.820 0.051 0.000 2.259 241 A HA -0.045 4.275 4.320 -0.000 0.000 0.212 241 A C 1.577 179.175 177.584 0.024 0.000 1.178 241 A CA 1.218 53.269 52.037 0.024 0.000 0.734 241 A CB -0.175 18.828 19.000 0.006 0.000 0.774 241 A HN 0.277 nan 8.150 nan 0.000 0.481 242 V N -0.730 119.216 119.914 0.052 0.000 3.399 242 V HA 0.171 4.291 4.120 -0.000 0.000 0.357 242 V C -0.141 175.974 176.094 0.035 0.000 1.480 242 V CA -0.130 62.195 62.300 0.043 0.000 1.263 242 V CB 0.130 32.008 31.823 0.092 0.000 1.103 242 V HN 0.562 nan 8.190 nan 0.000 0.533 243 E N 2.552 122.772 120.200 0.034 0.000 2.360 243 E HA 0.359 4.709 4.350 -0.000 0.000 0.269 243 E C -2.374 174.222 176.600 -0.006 0.000 1.022 243 E CA -1.368 55.055 56.400 0.038 0.000 0.887 243 E CB 1.044 30.777 29.700 0.055 0.000 0.990 243 E HN 0.356 nan 8.360 nan 0.000 0.426 244 P HA 0.109 nan 4.420 nan 0.000 0.275 244 P C -1.235 175.901 177.300 -0.273 0.000 1.228 244 P CA -0.231 62.727 63.100 -0.237 0.000 0.786 244 P CB 0.582 32.013 31.700 -0.449 0.000 0.927 245 K N 0.826 121.083 120.400 -0.238 0.000 2.202 245 K HA 0.180 4.500 4.320 -0.000 0.000 0.264 245 K C 1.094 177.652 176.600 -0.070 0.000 1.010 245 K CA -0.349 55.876 56.287 -0.104 0.000 0.940 245 K CB -0.008 32.454 32.500 -0.064 0.000 0.983 245 K HN 0.335 nan 8.250 nan 0.000 0.475 246 T N 0.906 115.537 114.554 0.129 0.000 2.849 246 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 246 T C 1.588 176.374 174.700 0.143 0.000 1.066 246 T CA 1.297 63.549 62.100 0.253 0.000 1.130 246 T CB -0.091 68.871 68.868 0.156 0.000 0.864 246 T HN 0.660 nan 8.240 nan 0.000 0.481 247 E N 1.048 121.279 120.200 0.052 0.000 2.153 247 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 247 E C 1.864 178.466 176.600 0.003 0.000 0.988 247 E CA 1.453 57.868 56.400 0.024 0.000 0.811 247 E CB -0.145 29.556 29.700 0.003 0.000 0.746 247 E HN 0.555 nan 8.360 nan 0.000 0.466 248 T N -0.093 114.425 114.554 -0.060 0.000 2.770 248 T HA -0.102 4.248 4.350 -0.000 0.000 0.258 248 T C 1.744 176.402 174.700 -0.071 0.000 1.039 248 T CA 1.302 63.328 62.100 -0.122 0.000 1.143 248 T CB -0.746 67.966 68.868 -0.261 0.000 0.866 248 T HN 0.184 nan 8.240 nan 0.000 0.428 249 Y N 1.790 122.102 120.300 0.021 0.000 2.114 249 Y HA -0.144 4.406 4.550 0.000 0.000 0.282 249 Y C 2.782 178.692 175.900 0.018 0.000 1.165 249 Y CA 0.447 58.562 58.100 0.025 0.000 1.148 249 Y CB -1.386 37.089 38.460 0.024 0.000 0.972 249 Y HN -0.011 nan 8.280 nan 0.000 0.504 250 V N 0.187 120.212 119.914 0.185 0.000 2.343 250 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 250 V C 1.896 178.028 176.094 0.062 0.000 1.051 250 V CA 2.205 64.564 62.300 0.098 0.000 1.036 250 V CB -0.613 31.255 31.823 0.073 0.000 0.654 250 V HN 0.460 nan 8.190 nan 0.000 0.451 251 E N 0.192 120.421 120.200 0.048 0.000 2.285 251 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 251 E C 2.261 178.879 176.600 0.030 0.000 0.997 251 E CA 0.921 57.338 56.400 0.029 0.000 0.845 251 E CB -0.207 29.501 29.700 0.014 0.000 0.782 251 E HN 0.618 nan 8.360 nan 0.000 0.491 252 A N 2.926 125.771 122.820 0.042 0.000 1.841 252 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 252 A C 1.808 179.424 177.584 0.054 0.000 1.195 252 A CA 1.359 53.423 52.037 0.044 0.000 0.611 252 A CB -0.469 18.567 19.000 0.060 0.000 0.835 252 A HN 0.294 nan 8.150 nan 0.000 0.443 253 N N -1.316 117.426 118.700 0.071 0.000 2.314 253 N HA 0.112 4.852 4.740 -0.000 0.000 0.200 253 N C 1.022 176.553 175.510 0.035 0.000 1.135 253 N CA 0.367 53.453 53.050 0.060 0.000 0.835 253 N CB 0.416 38.945 38.487 0.070 0.000 0.989 253 N HN 0.508 nan 8.380 nan 0.000 0.478 254 M N -0.700 118.919 119.600 0.032 0.000 2.470 254 M HA 0.150 4.630 4.480 -0.000 0.000 0.262 254 M C 0.749 177.060 176.300 0.019 0.000 1.211 254 M CA 0.598 55.911 55.300 0.021 0.000 1.125 254 M CB 0.719 33.331 32.600 0.020 0.000 1.480 254 M HN 0.302 nan 8.290 nan 0.000 0.541 255 G N 0.736 109.549 108.800 0.021 0.000 2.175 255 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 255 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 255 G C 0.470 175.378 174.900 0.014 0.000 0.982 255 G CA 0.217 45.328 45.100 0.017 0.000 0.641 255 G HN 0.373 nan 8.290 nan 0.000 0.527 256 L N 2.058 123.290 121.223 0.015 0.000 2.549 256 L HA 0.098 4.438 4.340 -0.000 0.000 0.230 256 L C 1.849 178.725 176.870 0.009 0.000 1.162 256 L CA 1.230 56.078 54.840 0.012 0.000 0.834 256 L CB -0.472 41.595 42.059 0.013 0.000 0.947 256 L HN 0.684 nan 8.230 nan 0.000 0.452 257 N N -0.699 118.007 118.700 0.009 0.000 2.467 257 N HA 0.190 4.930 4.740 -0.000 0.000 0.262 257 N C -2.240 173.272 175.510 0.004 0.000 1.234 257 N CA -1.039 52.014 53.050 0.005 0.000 0.952 257 N CB 0.305 38.793 38.487 0.002 0.000 1.158 257 N HN -0.151 nan 8.380 nan 0.000 0.463 258 P HA 0.223 nan 4.420 nan 0.000 0.342 258 P C 0.341 177.642 177.300 0.001 0.000 1.369 258 P CA 0.047 63.148 63.100 0.002 0.000 0.800 258 P CB 0.222 31.923 31.700 0.001 0.000 1.884 259 S N -3.232 112.468 115.700 -0.001 0.000 2.450 259 S HA -0.205 4.265 4.470 -0.000 0.000 0.248 259 S C 0.217 174.818 174.600 0.001 0.000 1.240 259 S CA 1.285 59.483 58.200 -0.003 0.000 1.532 259 S CB -2.121 61.074 63.200 -0.009 0.000 1.941 259 S HN 0.552 nan 8.310 nan 0.000 0.623 260 S N 0.569 116.273 115.700 0.007 0.000 3.209 260 S HA -0.083 4.387 4.470 -0.000 0.000 0.787 260 S C -2.365 172.248 174.600 0.022 0.000 0.904 260 S CA 0.335 58.544 58.200 0.016 0.000 1.341 260 S CB -0.211 63.000 63.200 0.018 0.000 1.100 260 S HN 0.411 nan 8.310 nan 0.000 0.534 261 P HA 0.084 nan 4.420 nan 0.000 0.277 261 P C 0.387 177.736 177.300 0.082 0.000 1.617 261 P CA 0.258 63.382 63.100 0.040 0.000 0.829 261 P CB -0.404 31.318 31.700 0.036 0.000 1.774 262 N N -0.556 118.192 118.700 0.080 0.000 2.245 262 N HA -0.047 4.693 4.740 -0.000 0.000 0.185 262 N C 0.562 176.158 175.510 0.144 0.000 1.036 262 N CA 0.242 53.379 53.050 0.146 0.000 0.857 262 N CB -0.163 38.385 38.487 0.102 0.000 1.015 262 N HN 0.071 nan 8.380 nan 0.000 0.436 263 D N 1.122 121.527 120.400 0.008 0.000 2.352 263 D HA 0.141 4.781 4.640 -0.000 0.000 0.245 263 D C -1.805 174.383 176.300 -0.186 0.000 1.224 263 D CA -2.262 51.664 54.000 -0.122 0.000 0.879 263 D CB 1.266 42.013 40.800 -0.088 0.000 1.057 263 D HN 0.005 nan 8.370 nan 0.000 0.491 264 P HA -0.187 nan 4.420 nan 0.000 0.215 264 P C 1.508 178.687 177.300 -0.203 0.000 1.157 264 P CA 0.720 63.653 63.100 -0.278 0.000 0.874 264 P CB 0.322 31.768 31.700 -0.425 0.000 0.790 265 V N -0.586 119.205 119.914 -0.204 0.000 2.343 265 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 265 V C 2.251 178.279 176.094 -0.109 0.000 1.051 265 V CA 2.639 64.856 62.300 -0.139 0.000 1.036 265 V CB -2.025 29.730 31.823 -0.112 0.000 0.654 265 V HN 0.200 nan 8.190 nan 0.000 0.451 266 T N 0.226 114.720 114.554 -0.100 0.000 2.746 266 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 266 T C 1.696 176.349 174.700 -0.078 0.000 1.039 266 T CA 1.926 63.981 62.100 -0.076 0.000 1.142 266 T CB -0.540 68.292 68.868 -0.060 0.000 0.866 266 T HN 0.595 nan 8.240 nan 0.000 0.444 267 N N 0.981 119.630 118.700 -0.085 0.000 2.043 267 N HA -0.024 4.716 4.740 -0.000 0.000 0.193 267 N C 1.834 177.284 175.510 -0.100 0.000 1.037 267 N CA 1.182 54.183 53.050 -0.081 0.000 0.851 267 N CB -0.338 38.101 38.487 -0.080 0.000 1.027 267 N HN 0.279 nan 8.380 nan 0.000 0.422 268 I N 0.437 120.928 120.570 -0.132 0.000 2.127 268 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 268 I C 2.092 178.127 176.117 -0.136 0.000 1.075 268 I CA 0.950 62.146 61.300 -0.173 0.000 1.334 268 I CB -0.305 37.557 38.000 -0.229 0.000 1.040 268 I HN 0.349 nan 8.210 nan 0.000 0.405 269 C N 0.374 119.610 119.300 -0.108 0.000 2.411 269 C HA -0.181 4.279 4.460 -0.000 0.000 0.279 269 C C 2.872 177.814 174.990 -0.080 0.000 1.288 269 C CA 1.190 60.157 59.018 -0.085 0.000 1.764 269 C CB -1.120 26.578 27.740 -0.070 0.000 1.974 269 C HN 0.570 nan 8.230 nan 0.000 0.498 270 Q N 1.039 120.794 119.800 -0.075 0.000 1.990 270 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 270 Q C 2.339 178.302 176.000 -0.061 0.000 0.980 270 Q CA 2.117 57.883 55.803 -0.061 0.000 0.832 270 Q CB -0.404 28.302 28.738 -0.052 0.000 0.897 270 Q HN 0.576 nan 8.270 nan 0.000 0.427 271 A N 1.168 123.946 122.820 -0.069 0.000 1.933 271 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 271 A C 2.350 179.896 177.584 -0.064 0.000 1.175 271 A CA 1.839 53.838 52.037 -0.064 0.000 0.628 271 A CB -0.931 18.022 19.000 -0.079 0.000 0.814 271 A HN 0.609 nan 8.150 nan 0.000 0.444 272 A N 0.196 122.966 122.820 -0.082 0.000 1.851 272 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 272 A C 1.896 179.424 177.584 -0.093 0.000 1.195 272 A CA 2.269 54.252 52.037 -0.089 0.000 0.622 272 A CB -0.865 18.077 19.000 -0.096 0.000 0.831 272 A HN 0.512 nan 8.150 nan 0.000 0.444 273 D N -0.487 119.858 120.400 -0.093 0.000 2.106 273 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 273 D C 1.937 178.202 176.300 -0.059 0.000 0.997 273 D CA 2.013 55.951 54.000 -0.103 0.000 0.834 273 D CB -0.144 40.597 40.800 -0.098 0.000 0.956 273 D HN 0.380 nan 8.370 nan 0.000 0.448 274 K N 0.207 120.595 120.400 -0.020 0.000 2.097 274 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 274 K C 2.190 178.826 176.600 0.061 0.000 1.050 274 K CA 1.344 57.654 56.287 0.037 0.000 0.938 274 K CB -0.195 32.317 32.500 0.020 0.000 0.718 274 K HN 0.282 nan 8.250 nan 0.000 0.442 275 Q N -0.029 119.786 119.800 0.025 0.000 2.050 275 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 275 Q C 2.052 178.086 176.000 0.056 0.000 0.980 275 Q CA 1.473 57.304 55.803 0.047 0.000 0.840 275 Q CB -0.381 28.377 28.738 0.034 0.000 0.898 275 Q HN 0.282 nan 8.270 nan 0.000 0.424 276 L N 0.291 121.511 121.223 -0.005 0.000 2.021 276 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 276 L C 2.092 179.050 176.870 0.146 0.000 1.074 276 L CA 1.857 56.690 54.840 -0.012 0.000 0.760 276 L CB -0.669 41.319 42.059 -0.118 0.000 0.889 276 L HN 0.135 nan 8.230 nan 0.000 0.433 277 F N 0.472 120.414 119.950 -0.014 0.000 2.186 277 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 277 F C 2.498 178.316 175.800 0.030 0.000 1.090 277 F CA 1.567 59.570 58.000 0.005 0.000 1.307 277 F CB -1.341 37.657 39.000 -0.003 0.000 1.019 277 F HN 0.223 nan 8.300 nan 0.000 0.489 278 T N -0.251 114.432 114.554 0.215 0.000 3.077 278 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 278 T C 1.925 176.718 174.700 0.155 0.000 1.146 278 T CA 0.684 62.860 62.100 0.127 0.000 1.091 278 T CB -0.240 68.682 68.868 0.089 0.000 0.892 278 T HN 0.084 nan 8.240 nan 0.000 0.533 279 L N 1.133 122.470 121.223 0.190 0.000 2.276 279 L HA 0.205 4.545 4.340 -0.000 0.000 0.194 279 L C 2.678 179.688 176.870 0.234 0.000 1.099 279 L CA 0.821 55.789 54.840 0.214 0.000 0.800 279 L CB -0.634 41.522 42.059 0.162 0.000 0.994 279 L HN 0.189 nan 8.230 nan 0.000 0.475 280 V N -1.956 118.087 119.914 0.214 0.000 2.343 280 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 280 V C 2.215 178.338 176.094 0.048 0.000 1.051 280 V CA 1.670 64.058 62.300 0.147 0.000 1.036 280 V CB -0.729 31.227 31.823 0.223 0.000 0.654 280 V HN 0.462 nan 8.190 nan 0.000 0.451 281 E N -0.325 119.884 120.200 0.015 0.000 2.209 281 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 281 E C 1.646 178.213 176.600 -0.055 0.000 0.993 281 E CA 1.930 58.261 56.400 -0.114 0.000 0.819 281 E CB -0.526 29.010 29.700 -0.273 0.000 0.745 281 E HN 0.989 nan 8.360 nan 0.000 0.477 282 W N 1.361 122.591 121.300 -0.118 0.000 2.453 282 W HA 0.053 4.713 4.660 -0.000 0.000 0.289 282 W C 2.266 178.672 176.519 -0.189 0.000 1.215 282 W CA 1.671 58.943 57.345 -0.121 0.000 1.297 282 W CB -0.270 29.136 29.460 -0.090 0.000 1.113 282 W HN 0.015 nan 8.180 nan 0.000 0.551 283 A N 1.271 123.777 122.820 -0.523 0.000 1.877 283 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 283 A C 1.975 179.080 177.584 -0.799 0.000 1.186 283 A CA 2.214 53.663 52.037 -0.980 0.000 0.620 283 A CB -0.731 17.785 19.000 -0.807 0.000 0.822 283 A HN 0.395 nan 8.150 nan 0.000 0.443 284 K N -0.800 119.377 120.400 -0.372 0.000 2.057 284 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 284 K C 2.178 178.668 176.600 -0.183 0.000 1.050 284 K CA 1.378 57.581 56.287 -0.139 0.000 0.935 284 K CB -0.182 32.288 32.500 -0.050 0.000 0.715 284 K HN 0.303 nan 8.250 nan 0.000 0.439 285 R N 0.579 120.921 120.500 -0.262 0.000 2.241 285 R HA -0.025 4.315 4.340 -0.000 0.000 0.224 285 R C 0.338 176.467 176.300 -0.286 0.000 1.101 285 R CA 0.449 56.408 56.100 -0.235 0.000 0.995 285 R CB -0.018 30.163 30.300 -0.199 0.000 0.870 285 R HN 0.082 nan 8.270 nan 0.000 0.463 286 I N 1.452 121.760 120.570 -0.437 0.000 2.496 286 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 286 I C -1.403 174.635 176.117 -0.131 0.000 1.080 286 I CA -2.554 58.525 61.300 -0.368 0.000 1.404 286 I CB 0.562 38.209 38.000 -0.590 0.000 1.403 286 I HN -0.189 nan 8.210 nan 0.000 0.539 287 P HA -0.210 nan 4.420 nan 0.000 0.222 287 P C 0.690 177.860 177.300 -0.216 0.000 1.159 287 P CA 2.136 65.094 63.100 -0.236 0.000 0.920 287 P CB 0.085 31.553 31.700 -0.386 0.000 0.793 288 H N -5.212 113.965 119.070 0.178 0.000 2.674 288 H HA 0.202 4.758 4.556 -0.000 0.000 0.274 288 H C 1.217 176.688 175.328 0.239 0.000 1.121 288 H CA -0.665 55.467 56.048 0.141 0.000 1.132 288 H CB -0.088 29.678 29.762 0.008 0.000 1.606 288 H HN 0.001 nan 8.280 nan 0.000 0.558 289 F N 1.524 121.635 119.950 0.269 0.000 1.993 289 F HA -0.306 4.220 4.527 -0.000 0.000 0.297 289 F C 2.388 178.257 175.800 0.114 0.000 1.177 289 F CA 1.817 59.933 58.000 0.193 0.000 1.182 289 F CB -0.470 38.538 39.000 0.013 0.000 0.958 289 F HN -0.012 nan 8.300 nan 0.000 0.496 290 S N -0.366 115.481 115.700 0.246 0.000 2.462 290 S HA -0.229 4.241 4.470 -0.000 0.000 0.243 290 S C 1.156 175.774 174.600 0.031 0.000 1.003 290 S CA 1.328 59.590 58.200 0.105 0.000 0.970 290 S CB -0.933 62.348 63.200 0.134 0.000 0.762 290 S HN 0.594 nan 8.310 nan 0.000 0.510 291 E N 0.361 120.591 120.200 0.050 0.000 2.335 291 E HA 0.307 4.657 4.350 -0.000 0.000 0.191 291 E C -0.177 176.405 176.600 -0.031 0.000 1.077 291 E CA -0.104 56.305 56.400 0.015 0.000 1.010 291 E CB -0.011 29.708 29.700 0.032 0.000 1.141 291 E HN 0.344 nan 8.360 nan 0.000 0.452 292 L N 0.943 122.115 121.223 -0.086 0.000 2.342 292 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 292 L C -2.330 174.464 176.870 -0.127 0.000 1.008 292 L CA -3.102 51.663 54.840 -0.125 0.000 0.818 292 L CB 1.962 43.886 42.059 -0.225 0.000 1.296 292 L HN -0.097 nan 8.230 nan 0.000 0.427 293 P HA -0.084 nan 4.420 nan 0.000 0.263 293 P C 0.899 178.151 177.300 -0.080 0.000 1.168 293 P CA 0.360 63.420 63.100 -0.065 0.000 0.759 293 P CB 0.550 32.221 31.700 -0.048 0.000 0.782 294 L N 2.909 124.101 121.223 -0.051 0.000 2.021 294 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 294 L C 1.519 178.369 176.870 -0.033 0.000 1.074 294 L CA 1.969 56.786 54.840 -0.038 0.000 0.760 294 L CB -0.450 41.603 42.059 -0.011 0.000 0.889 294 L HN 0.486 nan 8.230 nan 0.000 0.433 295 D N -0.336 120.051 120.400 -0.022 0.000 2.149 295 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 295 D C 1.602 177.892 176.300 -0.017 0.000 0.990 295 D CA 1.480 55.475 54.000 -0.008 0.000 0.839 295 D CB -0.320 40.478 40.800 -0.002 0.000 0.948 295 D HN 0.419 nan 8.370 nan 0.000 0.460 296 D N 0.688 121.059 120.400 -0.049 0.000 2.218 296 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 296 D C 2.141 178.365 176.300 -0.127 0.000 0.976 296 D CA 0.715 54.674 54.000 -0.068 0.000 0.853 296 D CB -0.128 40.621 40.800 -0.085 0.000 0.939 296 D HN 0.341 nan 8.370 nan 0.000 0.481 297 Q N -0.205 119.487 119.800 -0.180 0.000 2.137 297 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 297 Q C 2.279 178.348 176.000 0.115 0.000 0.960 297 Q CA 0.662 56.332 55.803 -0.221 0.000 0.847 297 Q CB 0.048 28.671 28.738 -0.192 0.000 0.915 297 Q HN 0.219 nan 8.270 nan 0.000 0.448 298 V N 0.492 120.452 119.914 0.077 0.000 2.379 298 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 298 V C 1.914 178.072 176.094 0.106 0.000 1.044 298 V CA 1.194 63.556 62.300 0.103 0.000 1.036 298 V CB -0.237 31.624 31.823 0.063 0.000 0.664 298 V HN 0.318 nan 8.190 nan 0.000 0.453 299 I N -0.018 120.598 120.570 0.077 0.000 2.127 299 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 299 I C 2.470 178.654 176.117 0.112 0.000 1.075 299 I CA 2.174 63.522 61.300 0.080 0.000 1.334 299 I CB -0.324 37.708 38.000 0.053 0.000 1.040 299 I HN 0.305 nan 8.210 nan 0.000 0.405 300 L N -0.155 121.145 121.223 0.127 0.000 2.079 300 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 300 L C 2.569 179.560 176.870 0.202 0.000 1.081 300 L CA 0.975 55.916 54.840 0.169 0.000 0.752 300 L CB -0.626 41.559 42.059 0.210 0.000 0.896 300 L HN 0.333 nan 8.230 nan 0.000 0.433 301 L N 0.383 121.752 121.223 0.242 0.000 1.994 301 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 301 L C 2.982 179.984 176.870 0.221 0.000 1.071 301 L CA 1.852 56.824 54.840 0.220 0.000 0.745 301 L CB -0.998 41.187 42.059 0.211 0.000 0.892 301 L HN 0.440 nan 8.230 nan 0.000 0.431 302 R N -0.132 120.485 120.500 0.195 0.000 2.090 302 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 302 R C 2.192 178.639 176.300 0.245 0.000 1.110 302 R CA 1.186 57.430 56.100 0.240 0.000 0.973 302 R CB -0.861 29.538 30.300 0.165 0.000 0.869 302 R HN 0.234 nan 8.270 nan 0.000 0.440 303 A N 1.648 124.566 122.820 0.165 0.000 1.873 303 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 303 A C 2.168 179.807 177.584 0.092 0.000 1.193 303 A CA 1.935 54.042 52.037 0.118 0.000 0.629 303 A CB -0.938 18.122 19.000 0.100 0.000 0.826 303 A HN 0.528 nan 8.150 nan 0.000 0.447 304 G N -2.602 106.261 108.800 0.105 0.000 3.690 304 G HA2 0.246 4.206 3.960 -0.000 0.000 0.283 304 G HA3 0.246 4.206 3.960 -0.000 0.000 0.283 304 G C 0.705 175.631 174.900 0.044 0.000 1.057 304 G CA 0.560 45.688 45.100 0.046 0.000 0.821 304 G HN 0.698 nan 8.290 nan 0.000 0.526 305 W N 2.881 124.178 121.300 -0.004 0.000 2.317 305 W HA -0.274 4.386 4.660 0.000 0.000 0.318 305 W C 1.859 178.319 176.519 -0.099 0.000 1.227 305 W CA 1.897 59.215 57.345 -0.045 0.000 1.269 305 W CB -0.474 28.951 29.460 -0.058 0.000 1.155 305 W HN 0.290 nan 8.180 nan 0.000 0.484 306 N N 0.706 118.609 118.700 -1.328 0.000 2.166 306 N HA -0.233 4.507 4.740 -0.000 0.000 0.186 306 N C 1.489 176.762 175.510 -0.396 0.000 1.019 306 N CA 2.245 54.540 53.050 -1.258 0.000 0.856 306 N CB -1.170 36.539 38.487 -1.297 0.000 0.993 306 N HN 0.553 nan 8.380 nan 0.000 0.426 307 E N 0.296 120.319 120.200 -0.294 0.000 2.107 307 E HA 0.057 4.407 4.350 -0.000 0.000 0.191 307 E C 2.162 178.647 176.600 -0.191 0.000 0.982 307 E CA 0.497 56.782 56.400 -0.191 0.000 0.809 307 E CB 0.001 29.614 29.700 -0.144 0.000 0.756 307 E HN 0.329 nan 8.360 nan 0.000 0.459 308 L N 0.730 121.852 121.223 -0.168 0.000 2.093 308 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 308 L C 2.433 179.187 176.870 -0.194 0.000 1.085 308 L CA 0.449 55.161 54.840 -0.214 0.000 0.755 308 L CB -0.265 41.699 42.059 -0.158 0.000 0.904 308 L HN 0.244 nan 8.230 nan 0.000 0.435 309 L N 0.046 121.226 121.223 -0.071 0.000 2.046 309 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 309 L C 2.407 179.255 176.870 -0.037 0.000 1.077 309 L CA 1.985 56.882 54.840 0.096 0.000 0.747 309 L CB -0.356 41.832 42.059 0.216 0.000 0.896 309 L HN 0.260 nan 8.230 nan 0.000 0.432 310 I N -0.482 119.873 120.570 -0.358 0.000 2.233 310 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 310 I C 2.680 178.423 176.117 -0.623 0.000 1.093 310 I CA 0.943 61.662 61.300 -0.969 0.000 1.380 310 I CB -0.401 37.289 38.000 -0.518 0.000 1.067 310 I HN 0.179 nan 8.210 nan 0.000 0.413 311 A N -0.255 122.347 122.820 -0.364 0.000 1.986 311 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 311 A C 2.453 179.904 177.584 -0.221 0.000 1.171 311 A CA 2.411 54.281 52.037 -0.279 0.000 0.640 311 A CB -0.616 18.232 19.000 -0.253 0.000 0.811 311 A HN 0.388 nan 8.150 nan 0.000 0.451 312 S N -0.928 114.651 115.700 -0.202 0.000 2.327 312 S HA 0.004 4.474 4.470 -0.000 0.000 0.213 312 S C 1.602 176.251 174.600 0.082 0.000 1.032 312 S CA 1.091 59.255 58.200 -0.060 0.000 0.960 312 S CB -0.523 62.638 63.200 -0.066 0.000 0.900 312 S HN 0.806 nan 8.310 nan 0.000 0.469 313 F N 1.713 121.702 119.950 0.065 0.000 2.449 313 F HA 0.035 4.561 4.527 -0.000 0.000 0.299 313 F C 1.832 177.680 175.800 0.081 0.000 1.092 313 F CA 0.752 58.810 58.000 0.097 0.000 1.446 313 F CB -0.898 38.184 39.000 0.137 0.000 1.084 313 F HN 0.052 nan 8.300 nan 0.000 0.567 314 S N -0.390 115.339 115.700 0.048 0.000 2.341 314 S HA -0.123 4.347 4.470 -0.000 0.000 0.216 314 S C 1.750 176.409 174.600 0.098 0.000 1.034 314 S CA 0.738 58.948 58.200 0.017 0.000 0.964 314 S CB -0.686 62.427 63.200 -0.145 0.000 0.882 314 S HN 0.490 nan 8.310 nan 0.000 0.469 315 H N 2.539 121.590 119.070 -0.032 0.000 2.261 315 H HA -0.140 4.416 4.556 -0.000 0.000 0.290 315 H C 2.314 177.658 175.328 0.026 0.000 1.081 315 H CA 2.379 58.419 56.048 -0.013 0.000 1.196 315 H CB -0.539 29.207 29.762 -0.026 0.000 1.350 315 H HN 0.108 nan 8.280 nan 0.000 0.498 316 R N 0.714 121.311 120.500 0.163 0.000 2.170 316 R HA -0.066 4.274 4.340 -0.000 0.000 0.242 316 R C 2.313 178.671 176.300 0.097 0.000 1.145 316 R CA 1.611 57.761 56.100 0.083 0.000 0.984 316 R CB -0.920 29.470 30.300 0.150 0.000 0.869 316 R HN 0.250 nan 8.270 nan 0.000 0.455 317 S N 0.147 115.930 115.700 0.139 0.000 2.447 317 S HA 0.030 4.500 4.470 -0.000 0.000 0.233 317 S C 1.745 176.399 174.600 0.091 0.000 1.006 317 S CA 0.917 59.191 58.200 0.124 0.000 0.957 317 S CB -0.243 63.033 63.200 0.126 0.000 0.773 317 S HN 0.329 nan 8.310 nan 0.000 0.507 318 I N 1.901 122.529 120.570 0.096 0.000 2.145 318 I HA -0.347 3.823 4.170 -0.000 0.000 0.244 318 I C 2.727 178.875 176.117 0.051 0.000 1.075 318 I CA 1.271 62.620 61.300 0.082 0.000 1.332 318 I CB -0.659 37.412 38.000 0.119 0.000 1.033 318 I HN 0.298 nan 8.210 nan 0.000 0.410 319 A N 0.481 123.317 122.820 0.026 0.000 1.915 319 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 319 A C 1.416 179.007 177.584 0.011 0.000 1.198 319 A CA 1.572 53.603 52.037 -0.010 0.000 0.647 319 A CB -1.071 17.887 19.000 -0.071 0.000 0.825 319 A HN 0.225 nan 8.150 nan 0.000 0.456 320 V N -0.213 119.731 119.914 0.051 0.000 3.036 320 V HA 0.344 4.464 4.120 -0.000 0.000 0.308 320 V C 0.292 176.453 176.094 0.112 0.000 1.070 320 V CA -0.499 61.862 62.300 0.102 0.000 1.056 320 V CB 1.425 33.384 31.823 0.227 0.000 1.084 320 V HN 0.557 nan 8.190 nan 0.000 0.471 321 K N 1.433 121.919 120.400 0.144 0.000 2.345 321 K HA 0.349 4.669 4.320 -0.000 0.000 0.255 321 K C -0.627 176.104 176.600 0.218 0.000 0.934 321 K CA -0.282 56.084 56.287 0.133 0.000 0.801 321 K CB 1.521 34.082 32.500 0.101 0.000 1.137 321 K HN 0.833 nan 8.250 nan 0.000 0.424 322 D N 0.789 121.291 120.400 0.171 0.000 2.748 322 D HA -0.152 4.488 4.640 -0.000 0.000 0.189 322 D C 0.276 176.638 176.300 0.104 0.000 0.982 322 D CA 1.715 55.817 54.000 0.171 0.000 1.017 322 D CB -1.068 39.974 40.800 0.403 0.000 1.076 322 D HN 0.797 nan 8.370 nan 0.000 0.446 323 G N -0.545 108.365 108.800 0.183 0.000 2.827 323 G HA2 0.729 4.689 3.960 -0.000 0.000 0.296 323 G HA3 0.729 4.689 3.960 -0.000 0.000 0.296 323 G C -1.222 173.726 174.900 0.080 0.000 1.362 323 G CA -0.652 44.497 45.100 0.082 0.000 0.809 323 G HN 0.093 nan 8.290 nan 0.000 0.522 324 I N -0.395 120.233 120.570 0.097 0.000 2.740 324 I HA 0.402 4.572 4.170 -0.000 0.000 0.303 324 I C -1.155 175.050 176.117 0.146 0.000 1.044 324 I CA -0.859 60.525 61.300 0.141 0.000 1.064 324 I CB 2.427 40.551 38.000 0.207 0.000 1.249 324 I HN 0.093 nan 8.210 nan 0.000 0.433 325 L N 6.157 127.500 121.223 0.200 0.000 2.313 325 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 325 L C -0.048 176.950 176.870 0.213 0.000 1.028 325 L CA -0.096 54.884 54.840 0.233 0.000 0.871 325 L CB 0.641 42.858 42.059 0.264 0.000 1.242 325 L HN 0.328 nan 8.230 nan 0.000 0.434 326 L N 1.699 123.001 121.223 0.132 0.000 2.476 326 L HA 0.215 4.555 4.340 -0.000 0.000 0.264 326 L C 1.815 178.736 176.870 0.085 0.000 1.224 326 L CA -0.097 54.785 54.840 0.071 0.000 0.821 326 L CB 0.238 42.287 42.059 -0.016 0.000 1.101 326 L HN 0.696 nan 8.230 nan 0.000 0.488 327 A N 0.941 123.794 122.820 0.056 0.000 1.908 327 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 327 A C 2.077 179.638 177.584 -0.039 0.000 1.181 327 A CA 2.324 54.372 52.037 0.018 0.000 0.627 327 A CB -0.881 18.138 19.000 0.031 0.000 0.818 327 A HN 0.886 nan 8.150 nan 0.000 0.445 328 T N -1.161 113.381 114.554 -0.021 0.000 3.026 328 T HA 0.103 4.453 4.350 -0.000 0.000 0.271 328 T C 1.558 176.233 174.700 -0.042 0.000 1.149 328 T CA 1.857 63.938 62.100 -0.032 0.000 1.088 328 T CB -0.581 68.272 68.868 -0.025 0.000 0.857 328 T HN 1.506 nan 8.240 nan 0.000 0.551 329 G N 0.349 109.121 108.800 -0.047 0.000 2.363 329 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.238 329 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.238 329 G C 0.275 175.292 174.900 0.195 0.000 1.062 329 G CA 0.181 45.269 45.100 -0.019 0.000 0.629 329 G HN 0.556 nan 8.290 nan 0.000 0.514 330 L N 1.752 123.045 121.223 0.117 0.000 2.529 330 L HA 0.181 4.521 4.340 -0.000 0.000 0.287 330 L C 0.744 177.734 176.870 0.200 0.000 1.241 330 L CA 0.085 55.004 54.840 0.133 0.000 0.857 330 L CB 0.467 42.561 42.059 0.058 0.000 1.113 330 L HN 0.499 nan 8.230 nan 0.000 0.504 331 H N 4.304 123.433 119.070 0.097 0.000 2.638 331 H HA 0.274 4.830 4.556 -0.000 0.000 0.303 331 H C -1.293 174.099 175.328 0.108 0.000 1.034 331 H CA -0.726 55.392 56.048 0.117 0.000 1.225 331 H CB 1.337 31.168 29.762 0.114 0.000 1.394 331 H HN 0.310 nan 8.280 nan 0.000 0.477 332 V N 6.907 126.752 119.914 -0.116 0.000 2.408 332 V HA 0.040 4.160 4.120 -0.000 0.000 0.267 332 V C 0.811 176.762 176.094 -0.239 0.000 1.047 332 V CA -0.307 61.908 62.300 -0.142 0.000 0.937 332 V CB 0.599 32.343 31.823 -0.131 0.000 0.999 332 V HN 0.771 nan 8.190 nan 0.000 0.472 333 H N 5.566 124.471 119.070 -0.274 0.000 2.546 333 H HA 0.237 4.793 4.556 -0.000 0.000 0.365 333 H C 1.241 176.451 175.328 -0.197 0.000 1.220 333 H CA -0.511 55.428 56.048 -0.183 0.000 1.386 333 H CB 1.050 30.817 29.762 0.008 0.000 1.510 333 H HN 0.604 nan 8.280 nan 0.000 0.591 334 R N 2.712 122.863 120.500 -0.582 0.000 2.092 334 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 334 R C 1.083 177.290 176.300 -0.155 0.000 1.119 334 R CA 1.655 57.576 56.100 -0.299 0.000 0.970 334 R CB -0.207 30.157 30.300 0.105 0.000 0.864 334 R HN 0.652 nan 8.270 nan 0.000 0.440 335 N N -0.108 118.561 118.700 -0.050 0.000 2.188 335 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 335 N C 1.575 177.130 175.510 0.074 0.000 1.018 335 N CA 1.810 54.947 53.050 0.145 0.000 0.858 335 N CB 0.081 38.726 38.487 0.264 0.000 0.989 335 N HN 0.114 nan 8.380 nan 0.000 0.426 336 S N -0.208 115.495 115.700 0.004 0.000 2.371 336 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 336 S C 2.036 176.532 174.600 -0.172 0.000 1.029 336 S CA 0.815 58.980 58.200 -0.057 0.000 0.978 336 S CB -0.336 62.831 63.200 -0.056 0.000 0.833 336 S HN 0.494 nan 8.310 nan 0.000 0.466 337 A N 1.292 123.869 122.820 -0.406 0.000 1.940 337 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 337 A C 1.754 179.140 177.584 -0.330 0.000 1.176 337 A CA 1.878 53.570 52.037 -0.575 0.000 0.631 337 A CB -0.842 17.290 19.000 -1.447 0.000 0.814 337 A HN 0.583 nan 8.150 nan 0.000 0.446 338 H N 0.170 119.132 119.070 -0.181 0.000 2.326 338 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 338 H C 2.722 178.027 175.328 -0.039 0.000 1.081 338 H CA 2.097 58.105 56.048 -0.068 0.000 1.334 338 H CB 0.009 29.750 29.762 -0.036 0.000 1.385 338 H HN 0.646 nan 8.280 nan 0.000 0.504 339 S N 0.409 116.154 115.700 0.075 0.000 2.399 339 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 339 S C 2.125 176.734 174.600 0.016 0.000 1.022 339 S CA 0.697 58.922 58.200 0.043 0.000 0.983 339 S CB -0.329 62.888 63.200 0.029 0.000 0.803 339 S HN 0.455 nan 8.310 nan 0.000 0.480 340 A N 1.155 123.963 122.820 -0.022 0.000 2.250 340 A HA 0.501 4.821 4.320 -0.000 0.000 0.208 340 A C 1.883 179.467 177.584 0.000 0.000 1.254 340 A CA 0.817 52.835 52.037 -0.031 0.000 0.858 340 A CB -1.596 17.348 19.000 -0.093 0.000 0.820 340 A HN 1.216 nan 8.150 nan 0.000 0.484 341 G N -0.816 107.997 108.800 0.021 0.000 4.039 341 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.220 341 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.220 341 G C 1.208 176.134 174.900 0.043 0.000 1.391 341 G CA 0.873 46.001 45.100 0.048 0.000 0.920 341 G HN 1.520 nan 8.290 nan 0.000 0.599 342 V N 1.608 121.557 119.914 0.058 0.000 3.429 342 V HA 0.325 4.445 4.120 -0.000 0.000 0.272 342 V C 2.460 178.521 176.094 -0.055 0.000 1.252 342 V CA 1.452 63.811 62.300 0.099 0.000 1.219 342 V CB -1.620 30.434 31.823 0.385 0.000 0.976 342 V HN 1.373 nan 8.190 nan 0.000 0.544 343 G N 1.175 109.859 108.800 -0.192 0.000 2.672 343 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 343 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 343 G C 1.687 176.372 174.900 -0.358 0.000 1.238 343 G CA 1.769 46.512 45.100 -0.594 0.000 0.791 343 G HN 0.878 nan 8.290 nan 0.000 0.606 344 A N 0.530 123.274 122.820 -0.126 0.000 1.859 344 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 344 A C 2.461 179.942 177.584 -0.171 0.000 1.198 344 A CA 2.115 54.097 52.037 -0.092 0.000 0.629 344 A CB -0.637 18.304 19.000 -0.098 0.000 0.830 344 A HN 0.594 nan 8.150 nan 0.000 0.446 345 I N -1.915 118.489 120.570 -0.277 0.000 2.335 345 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 345 I C 2.081 177.912 176.117 -0.476 0.000 1.129 345 I CA 1.428 62.466 61.300 -0.438 0.000 1.402 345 I CB -0.345 37.295 38.000 -0.600 0.000 1.069 345 I HN 0.378 nan 8.210 nan 0.000 0.424 346 F N 1.790 121.448 119.950 -0.486 0.000 2.069 346 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 346 F C 2.081 177.781 175.800 -0.166 0.000 1.113 346 F CA 2.432 60.284 58.000 -0.246 0.000 1.214 346 F CB -0.792 38.149 39.000 -0.098 0.000 0.978 346 F HN 0.221 nan 8.300 nan 0.000 0.474 347 D N -0.559 119.808 120.400 -0.054 0.000 2.144 347 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 347 D C 2.240 178.455 176.300 -0.143 0.000 0.984 347 D CA 1.104 55.058 54.000 -0.076 0.000 0.834 347 D CB -0.145 40.682 40.800 0.044 0.000 0.955 347 D HN 0.227 nan 8.370 nan 0.000 0.465 348 R N 0.676 121.074 120.500 -0.170 0.000 2.083 348 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 348 R C 2.342 178.526 176.300 -0.195 0.000 1.137 348 R CA 0.797 56.793 56.100 -0.172 0.000 0.951 348 R CB -1.039 29.142 30.300 -0.198 0.000 0.851 348 R HN 0.222 nan 8.270 nan 0.000 0.434 349 V N 1.714 121.477 119.914 -0.252 0.000 2.287 349 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 349 V C 2.392 178.349 176.094 -0.229 0.000 1.053 349 V CA 1.459 63.615 62.300 -0.240 0.000 1.027 349 V CB -0.507 31.183 31.823 -0.221 0.000 0.646 349 V HN 0.125 nan 8.190 nan 0.000 0.447 350 L N 0.339 121.390 121.223 -0.286 0.000 2.191 350 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 350 L C 2.269 179.060 176.870 -0.133 0.000 1.103 350 L CA 2.124 56.827 54.840 -0.228 0.000 0.769 350 L CB -1.059 40.854 42.059 -0.243 0.000 0.908 350 L HN 0.409 nan 8.230 nan 0.000 0.438 351 T N -1.631 112.849 114.554 -0.123 0.000 3.129 351 T HA -0.010 4.340 4.350 -0.000 0.000 0.251 351 T C 1.477 176.122 174.700 -0.091 0.000 1.117 351 T CA 0.519 62.565 62.100 -0.090 0.000 1.034 351 T CB 0.093 68.915 68.868 -0.076 0.000 0.968 351 T HN 0.366 nan 8.240 nan 0.000 0.526 352 E N 0.743 120.877 120.200 -0.110 0.000 2.541 352 E HA 0.106 4.456 4.350 -0.000 0.000 0.219 352 E C 1.687 178.221 176.600 -0.110 0.000 0.922 352 E CA -0.111 56.223 56.400 -0.110 0.000 1.095 352 E CB -0.036 29.588 29.700 -0.126 0.000 1.112 352 E HN 0.336 nan 8.360 nan 0.000 0.516 353 L N 1.697 122.857 121.223 -0.105 0.000 2.141 353 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 353 L C 1.866 178.707 176.870 -0.049 0.000 1.094 353 L CA 1.256 56.049 54.840 -0.079 0.000 0.763 353 L CB -0.517 41.493 42.059 -0.081 0.000 0.908 353 L HN 0.065 nan 8.230 nan 0.000 0.437 354 V N -1.280 118.604 119.914 -0.050 0.000 2.719 354 V HA -0.082 4.038 4.120 -0.000 0.000 0.252 354 V C 2.621 178.697 176.094 -0.031 0.000 1.065 354 V CA 1.248 63.531 62.300 -0.028 0.000 1.086 354 V CB -0.658 31.149 31.823 -0.026 0.000 0.700 354 V HN 0.325 nan 8.190 nan 0.000 0.467 355 S N 0.171 115.839 115.700 -0.052 0.000 2.368 355 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 355 S C 2.020 176.585 174.600 -0.059 0.000 1.030 355 S CA 1.479 59.645 58.200 -0.057 0.000 0.999 355 S CB -0.261 62.893 63.200 -0.077 0.000 0.844 355 S HN 0.591 nan 8.310 nan 0.000 0.459 356 K N 0.362 120.714 120.400 -0.081 0.000 2.097 356 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 356 K C 1.348 177.944 176.600 -0.008 0.000 1.050 356 K CA 0.563 56.791 56.287 -0.099 0.000 0.938 356 K CB -0.106 32.284 32.500 -0.184 0.000 0.718 356 K HN 0.396 nan 8.250 nan 0.000 0.442 357 M N 0.868 120.474 119.600 0.010 0.000 1.878 357 M HA -0.063 4.417 4.480 -0.000 0.000 0.236 357 M C 1.022 177.341 176.300 0.032 0.000 1.315 357 M CA 0.450 55.774 55.300 0.039 0.000 0.986 357 M CB 0.410 33.028 32.600 0.029 0.000 1.324 357 M HN 0.139 nan 8.290 nan 0.000 0.474 358 R N -0.076 120.446 120.500 0.037 0.000 2.310 358 R HA -0.377 3.963 4.340 -0.000 0.000 0.188 358 R C 1.302 177.621 176.300 0.031 0.000 1.034 358 R CA 2.824 58.944 56.100 0.034 0.000 0.330 358 R CB -2.268 28.047 30.300 0.024 0.000 0.678 358 R HN 0.833 nan 8.270 nan 0.000 0.243 359 D N -0.108 120.302 120.400 0.016 0.000 2.303 359 D HA -0.233 4.407 4.640 -0.000 0.000 0.190 359 D C 1.938 178.251 176.300 0.021 0.000 1.011 359 D CA 2.846 56.853 54.000 0.012 0.000 0.860 359 D CB -0.093 40.704 40.800 -0.005 0.000 0.961 359 D HN 0.442 nan 8.370 nan 0.000 0.453 360 M N -1.759 117.850 119.600 0.015 0.000 2.112 360 M HA 0.050 4.530 4.480 -0.000 0.000 0.246 360 M C 0.298 176.638 176.300 0.067 0.000 1.140 360 M CA 1.055 56.368 55.300 0.022 0.000 1.133 360 M CB 0.233 32.821 32.600 -0.020 0.000 1.222 360 M HN 0.026 nan 8.290 nan 0.000 0.434 361 Q N 0.697 120.539 119.800 0.070 0.000 2.292 361 Q HA -0.053 4.287 4.340 -0.000 0.000 0.279 361 Q C -0.772 175.314 176.000 0.144 0.000 1.130 361 Q CA -0.120 55.758 55.803 0.123 0.000 0.761 361 Q CB -1.797 27.032 28.738 0.152 0.000 1.109 361 Q HN 0.661 nan 8.270 nan 0.000 0.440 362 M N -0.344 119.298 119.600 0.070 0.000 2.246 362 M HA 0.319 4.799 4.480 -0.000 0.000 0.350 362 M C 0.236 176.644 176.300 0.180 0.000 1.406 362 M CA 0.031 55.344 55.300 0.022 0.000 1.089 362 M CB 0.144 32.684 32.600 -0.100 0.000 1.782 362 M HN 0.118 nan 8.290 nan 0.000 0.457 363 D N 3.216 123.726 120.400 0.183 0.000 2.360 363 D HA 0.131 4.771 4.640 -0.000 0.000 0.242 363 D C 0.136 176.580 176.300 0.240 0.000 1.184 363 D CA -0.525 53.624 54.000 0.247 0.000 0.930 363 D CB 0.686 41.670 40.800 0.308 0.000 1.161 363 D HN 0.632 nan 8.370 nan 0.000 0.447 364 K N -0.265 120.248 120.400 0.189 0.000 2.585 364 K HA -0.055 4.265 4.320 -0.000 0.000 0.194 364 K C 1.013 177.668 176.600 0.093 0.000 1.037 364 K CA 0.532 56.913 56.287 0.157 0.000 0.964 364 K CB -0.146 32.395 32.500 0.067 0.000 0.787 364 K HN 0.479 nan 8.250 nan 0.000 0.488 365 T N 0.675 115.249 114.554 0.032 0.000 3.010 365 T HA -0.011 4.339 4.350 -0.000 0.000 0.252 365 T C 1.451 176.087 174.700 -0.106 0.000 1.047 365 T CA 0.701 62.734 62.100 -0.112 0.000 1.140 365 T CB 0.243 68.864 68.868 -0.412 0.000 0.885 365 T HN 0.305 nan 8.240 nan 0.000 0.464 366 E N 0.866 121.038 120.200 -0.046 0.000 2.046 366 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 366 E C 2.116 178.710 176.600 -0.009 0.000 0.982 366 E CA 0.716 57.105 56.400 -0.018 0.000 0.800 366 E CB -0.187 29.502 29.700 -0.019 0.000 0.756 366 E HN 0.218 nan 8.360 nan 0.000 0.449 367 L N 0.832 122.058 121.223 0.004 0.000 2.012 367 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 367 L C 2.237 179.116 176.870 0.015 0.000 1.073 367 L CA 2.200 57.025 54.840 -0.026 0.000 0.748 367 L CB -0.624 41.480 42.059 0.076 0.000 0.891 367 L HN 0.135 nan 8.230 nan 0.000 0.431 368 G N -1.923 106.928 108.800 0.085 0.000 2.471 368 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 368 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 368 G C 1.543 176.576 174.900 0.222 0.000 1.125 368 G CA 0.806 46.021 45.100 0.193 0.000 0.775 368 G HN 0.524 nan 8.290 nan 0.000 0.548 369 C N -0.101 119.273 119.300 0.123 0.000 2.500 369 C HA 0.218 4.678 4.460 -0.000 0.000 0.279 369 C C 2.871 177.947 174.990 0.143 0.000 1.288 369 C CA 0.191 59.292 59.018 0.140 0.000 1.710 369 C CB -0.868 26.933 27.740 0.102 0.000 2.052 369 C HN 0.443 nan 8.230 nan 0.000 0.488 370 L N 0.371 121.634 121.223 0.065 0.000 1.990 370 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 370 L C 2.773 179.673 176.870 0.050 0.000 1.072 370 L CA 1.722 56.576 54.840 0.022 0.000 0.755 370 L CB -0.782 41.240 42.059 -0.062 0.000 0.889 370 L HN 0.364 nan 8.230 nan 0.000 0.432 371 R N -0.328 120.189 120.500 0.027 0.000 2.200 371 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 371 R C 2.258 178.748 176.300 0.317 0.000 1.127 371 R CA 1.084 57.189 56.100 0.008 0.000 0.989 371 R CB -0.330 29.787 30.300 -0.306 0.000 0.869 371 R HN 0.399 nan 8.270 nan 0.000 0.459 372 A N 0.930 123.974 122.820 0.374 0.000 1.935 372 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 372 A C 2.058 179.852 177.584 0.350 0.000 1.178 372 A CA 0.569 52.821 52.037 0.358 0.000 0.640 372 A CB -0.188 19.023 19.000 0.351 0.000 0.825 372 A HN 0.122 nan 8.150 nan 0.000 0.447 373 I N -0.304 120.452 120.570 0.310 0.000 2.127 373 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 373 I C 2.397 178.649 176.117 0.226 0.000 1.075 373 I CA 1.421 62.899 61.300 0.296 0.000 1.334 373 I CB -0.287 37.839 38.000 0.209 0.000 1.040 373 I HN 0.156 nan 8.210 nan 0.000 0.405 374 V N 0.727 120.724 119.914 0.137 0.000 2.324 374 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 374 V C 2.361 178.510 176.094 0.092 0.000 1.060 374 V CA 1.929 64.277 62.300 0.080 0.000 1.042 374 V CB -0.595 31.238 31.823 0.016 0.000 0.650 374 V HN 0.391 nan 8.190 nan 0.000 0.450 375 L N -0.500 120.778 121.223 0.092 0.000 2.017 375 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 375 L C 1.249 178.102 176.870 -0.028 0.000 1.073 375 L CA 1.836 56.675 54.840 -0.001 0.000 0.745 375 L CB -0.622 41.354 42.059 -0.138 0.000 0.894 375 L HN 0.274 nan 8.230 nan 0.000 0.432 376 F N 1.029 121.100 119.950 0.203 0.000 2.666 376 F HA 0.232 4.758 4.527 -0.000 0.000 0.362 376 F C 0.523 176.401 175.800 0.130 0.000 1.190 376 F CA -0.617 57.484 58.000 0.168 0.000 1.328 376 F CB -1.324 37.766 39.000 0.150 0.000 1.682 376 F HN 0.207 nan 8.300 nan 0.000 0.623 377 N N 2.246 121.089 118.700 0.238 0.000 2.558 377 N HA 0.254 4.994 4.740 -0.000 0.000 0.233 377 N C -2.097 173.500 175.510 0.145 0.000 1.038 377 N CA -2.329 50.820 53.050 0.165 0.000 0.934 377 N CB 1.080 39.634 38.487 0.112 0.000 1.175 377 N HN -0.051 nan 8.380 nan 0.000 0.512 378 P HA -0.066 nan 4.420 nan 0.000 0.226 378 P C -0.009 177.339 177.300 0.079 0.000 1.146 378 P CA 0.915 64.079 63.100 0.107 0.000 0.773 378 P CB 0.291 32.047 31.700 0.093 0.000 0.772 379 D N -1.280 119.165 120.400 0.075 0.000 2.349 379 D HA 0.025 4.665 4.640 -0.000 0.000 0.224 379 D C 0.244 176.576 176.300 0.053 0.000 1.029 379 D CA 0.511 54.544 54.000 0.056 0.000 0.879 379 D CB -0.169 40.659 40.800 0.047 0.000 0.906 379 D HN 0.145 nan 8.370 nan 0.000 0.528 380 S N 1.458 117.196 115.700 0.064 0.000 2.549 380 S HA 0.055 4.525 4.470 -0.000 0.000 0.283 380 S C 0.611 175.241 174.600 0.051 0.000 1.320 380 S CA -0.232 58.005 58.200 0.061 0.000 1.058 380 S CB 1.262 64.506 63.200 0.074 0.000 0.882 380 S HN 0.013 nan 8.310 nan 0.000 0.498 381 K N 1.701 122.128 120.400 0.046 0.000 2.322 381 K HA 0.343 4.663 4.320 -0.000 0.000 0.283 381 K C 1.171 177.793 176.600 0.037 0.000 1.042 381 K CA 0.401 56.711 56.287 0.038 0.000 0.958 381 K CB 0.776 33.297 32.500 0.035 0.000 0.984 381 K HN 1.017 nan 8.250 nan 0.000 0.473 382 G N 2.063 110.882 108.800 0.031 0.000 2.179 382 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 382 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 382 G C 0.188 175.103 174.900 0.024 0.000 0.990 382 G CA -0.502 44.615 45.100 0.027 0.000 0.646 382 G HN 0.460 nan 8.290 nan 0.000 0.517 383 L N 1.546 122.785 121.223 0.027 0.000 2.483 383 L HA 0.339 4.678 4.340 -0.000 0.000 0.275 383 L C 2.190 179.068 176.870 0.014 0.000 1.220 383 L CA 0.490 55.344 54.840 0.022 0.000 0.833 383 L CB 0.938 43.016 42.059 0.031 0.000 1.102 383 L HN 0.373 nan 8.230 nan 0.000 0.490 384 S N 1.743 117.447 115.700 0.006 0.000 2.335 384 S HA -0.124 4.346 4.470 -0.000 0.000 0.217 384 S C 0.800 175.401 174.600 0.002 0.000 1.032 384 S CA 0.927 59.127 58.200 0.001 0.000 0.985 384 S CB -0.003 63.193 63.200 -0.007 0.000 0.896 384 S HN 0.820 nan 8.310 nan 0.000 0.445 385 N N 0.921 119.621 118.700 0.001 0.000 2.577 385 N HA 0.381 5.121 4.740 -0.000 0.000 0.275 385 N C -2.899 172.616 175.510 0.010 0.000 1.091 385 N CA -1.590 51.461 53.050 0.001 0.000 0.843 385 N CB 1.930 40.413 38.487 -0.008 0.000 1.295 385 N HN 0.060 nan 8.380 nan 0.000 0.530 386 P HA 0.113 nan 4.420 nan 0.000 0.233 386 P C 0.988 178.305 177.300 0.029 0.000 1.167 386 P CA 0.455 63.575 63.100 0.034 0.000 0.770 386 P CB 0.402 32.124 31.700 0.036 0.000 0.837 387 A N 0.178 123.006 122.820 0.013 0.000 1.898 387 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 387 A C 2.273 179.850 177.584 -0.011 0.000 1.181 387 A CA 1.559 53.598 52.037 0.003 0.000 0.620 387 A CB -0.966 18.032 19.000 -0.004 0.000 0.819 387 A HN 0.199 nan 8.150 nan 0.000 0.442 388 E N -0.283 119.906 120.200 -0.019 0.000 2.170 388 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 388 E C 1.727 178.297 176.600 -0.050 0.000 0.981 388 E CA 0.936 57.309 56.400 -0.046 0.000 0.830 388 E CB 0.036 29.708 29.700 -0.048 0.000 0.775 388 E HN 0.321 nan 8.360 nan 0.000 0.470 389 V N 1.665 121.585 119.914 0.009 0.000 2.427 389 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 389 V C 2.405 178.523 176.094 0.041 0.000 1.051 389 V CA 1.628 63.977 62.300 0.082 0.000 1.048 389 V CB -0.380 31.537 31.823 0.156 0.000 0.666 389 V HN 0.277 nan 8.190 nan 0.000 0.456 390 E N 0.404 120.623 120.200 0.031 0.000 2.051 390 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 390 E C 2.372 178.949 176.600 -0.038 0.000 0.991 390 E CA 1.498 57.916 56.400 0.030 0.000 0.799 390 E CB -0.193 29.527 29.700 0.035 0.000 0.748 390 E HN 0.530 nan 8.360 nan 0.000 0.449 391 A N 1.158 123.934 122.820 -0.072 0.000 1.908 391 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 391 A C 2.366 179.833 177.584 -0.195 0.000 1.181 391 A CA 1.296 53.264 52.037 -0.114 0.000 0.627 391 A CB -0.731 18.207 19.000 -0.103 0.000 0.818 391 A HN 0.218 nan 8.150 nan 0.000 0.445 392 L N -1.217 119.830 121.223 -0.294 0.000 1.994 392 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 392 L C 2.675 179.196 176.870 -0.581 0.000 1.071 392 L CA 1.778 56.269 54.840 -0.582 0.000 0.745 392 L CB -0.586 40.809 42.059 -1.108 0.000 0.892 392 L HN 0.478 nan 8.230 nan 0.000 0.431 393 R N 1.129 121.419 120.500 -0.350 0.000 2.154 393 R HA -0.279 4.061 4.340 -0.000 0.000 0.236 393 R C 2.194 178.431 176.300 -0.106 0.000 1.121 393 R CA 2.518 58.627 56.100 0.014 0.000 0.915 393 R CB -0.761 29.639 30.300 0.167 0.000 0.856 393 R HN 0.590 nan 8.270 nan 0.000 0.431 394 E N 0.647 120.700 120.200 -0.245 0.000 2.068 394 E HA -0.336 4.014 4.350 -0.000 0.000 0.207 394 E C 1.971 178.186 176.600 -0.642 0.000 1.032 394 E CA 1.846 57.789 56.400 -0.762 0.000 0.839 394 E CB -0.537 28.870 29.700 -0.490 0.000 0.758 394 E HN 0.453 nan 8.360 nan 0.000 0.457 395 K N 0.488 120.684 120.400 -0.339 0.000 2.097 395 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 395 K C 2.319 178.829 176.600 -0.149 0.000 1.052 395 K CA 2.368 58.528 56.287 -0.212 0.000 0.932 395 K CB -0.372 32.036 32.500 -0.154 0.000 0.716 395 K HN 0.076 nan 8.250 nan 0.000 0.455 396 V N 0.756 120.609 119.914 -0.102 0.000 2.255 396 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 396 V C 2.241 178.426 176.094 0.151 0.000 1.051 396 V CA 2.199 64.538 62.300 0.065 0.000 1.018 396 V CB -0.850 31.099 31.823 0.211 0.000 0.641 396 V HN 0.399 nan 8.190 nan 0.000 0.445 397 Y N 1.151 121.559 120.300 0.179 0.000 2.395 397 Y HA 0.300 4.850 4.550 -0.000 0.000 0.293 397 Y C 2.324 178.377 175.900 0.255 0.000 1.123 397 Y CA 0.555 58.835 58.100 0.300 0.000 1.227 397 Y CB -1.293 37.370 38.460 0.340 0.000 1.012 397 Y HN 0.057 nan 8.280 nan 0.000 0.552 398 A N 0.551 123.390 122.820 0.031 0.000 1.940 398 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 398 A C 2.288 179.894 177.584 0.037 0.000 1.176 398 A CA 2.148 54.194 52.037 0.014 0.000 0.631 398 A CB -1.017 17.896 19.000 -0.144 0.000 0.814 398 A HN 0.521 nan 8.150 nan 0.000 0.446 399 S N -1.094 114.641 115.700 0.059 0.000 2.456 399 S HA 0.057 4.527 4.470 -0.000 0.000 0.224 399 S C 1.738 176.424 174.600 0.143 0.000 1.035 399 S CA 0.622 58.872 58.200 0.084 0.000 0.940 399 S CB -0.283 62.953 63.200 0.061 0.000 0.799 399 S HN 0.495 nan 8.310 nan 0.000 0.508 400 L N 2.744 124.085 121.223 0.197 0.000 1.956 400 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 400 L C 2.321 179.329 176.870 0.230 0.000 1.073 400 L CA 2.272 57.276 54.840 0.273 0.000 0.762 400 L CB -0.815 41.495 42.059 0.418 0.000 0.889 400 L HN 0.362 nan 8.230 nan 0.000 0.433 401 E N -0.398 119.774 120.200 -0.046 0.000 2.086 401 E HA -0.371 3.979 4.350 -0.000 0.000 0.205 401 E C 2.010 178.434 176.600 -0.293 0.000 1.027 401 E CA 1.854 57.747 56.400 -0.844 0.000 0.830 401 E CB -0.406 28.403 29.700 -1.485 0.000 0.751 401 E HN 0.668 nan 8.360 nan 0.000 0.456 402 A N 0.455 123.225 122.820 -0.083 0.000 1.859 402 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 402 A C 2.125 179.833 177.584 0.208 0.000 1.198 402 A CA 1.935 54.044 52.037 0.119 0.000 0.629 402 A CB -1.373 17.745 19.000 0.197 0.000 0.830 402 A HN 0.660 nan 8.150 nan 0.000 0.446 403 Y N 1.154 121.515 120.300 0.102 0.000 2.040 403 Y HA -0.421 4.129 4.550 0.000 0.000 0.275 403 Y C 2.886 178.860 175.900 0.124 0.000 1.171 403 Y CA 2.387 60.567 58.100 0.132 0.000 1.123 403 Y CB -0.965 37.568 38.460 0.121 0.000 0.963 403 Y HN 0.600 nan 8.280 nan 0.000 0.493 404 C N -0.197 119.221 119.300 0.196 0.000 2.436 404 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 404 C C 2.151 177.109 174.990 -0.054 0.000 1.241 404 C CA 1.069 60.131 59.018 0.074 0.000 1.721 404 C CB -1.458 26.379 27.740 0.162 0.000 2.043 404 C HN 0.394 nan 8.230 nan 0.000 0.472 405 K N 0.516 120.810 120.400 -0.177 0.000 2.878 405 K HA 0.066 4.385 4.320 -0.000 0.000 0.242 405 K C 0.635 176.778 176.600 -0.762 0.000 0.985 405 K CA 0.452 56.510 56.287 -0.382 0.000 1.168 405 K CB -0.856 31.373 32.500 -0.451 0.000 0.993 405 K HN 0.761 nan 8.250 nan 0.000 0.476 406 H N -2.931 116.107 119.070 -0.053 0.000 3.749 406 H HA 0.080 4.636 4.556 -0.000 0.000 0.266 406 H C 0.730 175.983 175.328 -0.125 0.000 1.123 406 H CA 0.073 56.078 56.048 -0.072 0.000 1.189 406 H CB 0.513 30.244 29.762 -0.051 0.000 1.731 406 H HN 0.162 nan 8.280 nan 0.000 0.863 407 K N -0.008 120.331 120.400 -0.102 0.000 2.448 407 K HA 0.101 4.421 4.320 -0.000 0.000 0.220 407 K C -0.437 176.102 176.600 -0.102 0.000 1.259 407 K CA -0.031 56.155 56.287 -0.168 0.000 0.810 407 K CB 0.567 32.823 32.500 -0.407 0.000 1.540 407 K HN -0.118 nan 8.250 nan 0.000 0.434 408 Y N 3.502 123.709 120.300 -0.155 0.000 2.620 408 Y HA 0.184 4.734 4.550 -0.000 0.000 0.352 408 Y C -2.220 173.646 175.900 -0.056 0.000 1.140 408 Y CA -2.198 55.861 58.100 -0.069 0.000 1.529 408 Y CB 0.462 38.906 38.460 -0.026 0.000 1.321 408 Y HN 0.201 nan 8.280 nan 0.000 0.501 409 P HA -0.003 nan 4.420 nan 0.000 0.244 409 P C -0.848 176.472 177.300 0.033 0.000 1.723 409 P CA 0.229 63.336 63.100 0.012 0.000 1.110 409 P CB -0.265 31.428 31.700 -0.013 0.000 1.972 410 E N 0.454 120.686 120.200 0.054 0.000 2.406 410 E HA 0.149 4.499 4.350 -0.000 0.000 0.297 410 E C -0.538 176.090 176.600 0.046 0.000 0.917 410 E CA -0.851 55.582 56.400 0.054 0.000 0.795 410 E CB 0.946 30.697 29.700 0.085 0.000 1.285 410 E HN 0.056 nan 8.360 nan 0.000 0.400 411 Q N 2.492 122.308 119.800 0.028 0.000 1.909 411 Q HA 0.189 4.529 4.340 -0.000 0.000 0.209 411 Q C -1.360 174.663 176.000 0.038 0.000 0.974 411 Q CA 0.228 56.047 55.803 0.027 0.000 0.851 411 Q CB -0.653 28.092 28.738 0.012 0.000 0.904 411 Q HN 0.423 nan 8.270 nan 0.000 0.445 412 P HA 0.089 nan 4.420 nan 0.000 0.269 412 P C -0.307 177.006 177.300 0.022 0.000 1.209 412 P CA 1.414 64.528 63.100 0.022 0.000 0.776 412 P CB 0.593 32.301 31.700 0.013 0.000 0.876 413 G N 0.735 109.543 108.800 0.012 0.000 2.175 413 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 413 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 413 G C 0.988 175.893 174.900 0.008 0.000 0.982 413 G CA 0.455 45.560 45.100 0.007 0.000 0.641 413 G HN 0.556 nan 8.290 nan 0.000 0.527 414 R N -1.060 119.455 120.500 0.025 0.000 2.081 414 R HA 0.623 4.963 4.340 -0.000 0.000 0.158 414 R C 1.891 178.227 176.300 0.060 0.000 1.886 414 R CA 0.789 56.906 56.100 0.029 0.000 1.479 414 R CB -1.069 29.263 30.300 0.053 0.000 1.254 414 R HN 0.231 nan 8.270 nan 0.000 0.475 415 F N 1.263 121.188 119.950 -0.041 0.000 2.053 415 F HA 0.114 4.641 4.527 -0.000 0.000 0.292 415 F C 1.911 177.683 175.800 -0.046 0.000 1.125 415 F CA 1.957 59.938 58.000 -0.033 0.000 1.193 415 F CB -0.864 38.127 39.000 -0.015 0.000 0.996 415 F HN 0.201 nan 8.300 nan 0.000 0.470 416 A N 0.240 123.033 122.820 -0.044 0.000 1.917 416 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 416 A C 2.158 179.637 177.584 -0.175 0.000 1.182 416 A CA 2.274 54.209 52.037 -0.170 0.000 0.633 416 A CB -1.023 17.954 19.000 -0.039 0.000 0.819 416 A HN 0.443 nan 8.150 nan 0.000 0.448 417 K N -0.130 120.213 120.400 -0.096 0.000 2.218 417 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 417 K C 1.609 178.130 176.600 -0.132 0.000 1.046 417 K CA 1.380 57.612 56.287 -0.091 0.000 0.933 417 K CB -0.427 32.041 32.500 -0.052 0.000 0.728 417 K HN 0.535 nan 8.250 nan 0.000 0.454 418 L N -0.199 120.919 121.223 -0.176 0.000 2.034 418 L HA -0.061 4.279 4.340 -0.000 0.000 0.203 418 L C 2.222 178.953 176.870 -0.233 0.000 1.074 418 L CA 0.857 55.581 54.840 -0.194 0.000 0.748 418 L CB -0.489 41.457 42.059 -0.188 0.000 0.905 418 L HN 0.129 nan 8.230 nan 0.000 0.439 419 L N 0.030 121.047 121.223 -0.344 0.000 2.129 419 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 419 L C 2.316 179.062 176.870 -0.208 0.000 1.087 419 L CA 1.160 55.817 54.840 -0.304 0.000 0.757 419 L CB -0.647 41.162 42.059 -0.416 0.000 0.896 419 L HN 0.354 nan 8.230 nan 0.000 0.434 420 L N -0.356 120.755 121.223 -0.187 0.000 2.642 420 L HA -0.114 4.226 4.340 -0.000 0.000 0.236 420 L C 2.308 179.104 176.870 -0.123 0.000 1.169 420 L CA 0.281 55.038 54.840 -0.138 0.000 0.851 420 L CB -0.435 41.556 42.059 -0.114 0.000 0.968 420 L HN 0.271 nan 8.230 nan 0.000 0.453 421 R N -0.962 119.457 120.500 -0.135 0.000 2.265 421 R HA 0.099 4.439 4.340 -0.000 0.000 0.194 421 R C 1.930 178.154 176.300 -0.126 0.000 0.931 421 R CA 0.208 56.230 56.100 -0.129 0.000 1.032 421 R CB -0.115 30.100 30.300 -0.141 0.000 0.980 421 R HN 0.230 nan 8.270 nan 0.000 0.497 422 L N 1.908 123.057 121.223 -0.124 0.000 2.042 422 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 422 L C -0.685 176.127 176.870 -0.096 0.000 1.076 422 L CA 2.175 56.950 54.840 -0.108 0.000 0.749 422 L CB -1.256 40.745 42.059 -0.097 0.000 0.893 422 L HN 0.097 nan 8.230 nan 0.000 0.432 423 P HA -0.153 nan 4.420 nan 0.000 0.218 423 P C 1.377 178.626 177.300 -0.084 0.000 1.149 423 P CA 1.818 64.871 63.100 -0.078 0.000 0.817 423 P CB 0.038 31.694 31.700 -0.073 0.000 0.785 424 A N 0.647 123.409 122.820 -0.096 0.000 1.855 424 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 424 A C 2.398 179.910 177.584 -0.119 0.000 1.191 424 A CA 1.116 53.090 52.037 -0.106 0.000 0.613 424 A CB -1.676 17.256 19.000 -0.112 0.000 0.829 424 A HN 0.134 nan 8.150 nan 0.000 0.442 425 L N -1.001 120.146 121.223 -0.126 0.000 2.127 425 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 425 L C 2.729 179.527 176.870 -0.120 0.000 1.089 425 L CA 2.015 56.771 54.840 -0.140 0.000 0.757 425 L CB -0.222 41.751 42.059 -0.144 0.000 0.899 425 L HN 0.465 nan 8.230 nan 0.000 0.434 426 R N -0.229 120.211 120.500 -0.099 0.000 2.062 426 R HA -0.138 4.202 4.340 -0.000 0.000 0.226 426 R C 2.603 178.857 176.300 -0.076 0.000 1.125 426 R CA 1.857 57.908 56.100 -0.082 0.000 0.966 426 R CB -0.685 29.575 30.300 -0.065 0.000 0.861 426 R HN 0.441 nan 8.270 nan 0.000 0.433 427 S N 0.185 115.838 115.700 -0.079 0.000 2.359 427 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 427 S C 2.045 176.590 174.600 -0.091 0.000 1.035 427 S CA 1.517 59.672 58.200 -0.075 0.000 1.018 427 S CB -0.462 62.691 63.200 -0.077 0.000 0.876 427 S HN 0.384 nan 8.310 nan 0.000 0.448 428 I N 1.996 122.497 120.570 -0.116 0.000 2.076 428 I HA -0.108 4.062 4.170 -0.000 0.000 0.237 428 I C 3.015 179.064 176.117 -0.114 0.000 1.059 428 I CA 1.393 62.605 61.300 -0.146 0.000 1.317 428 I CB -1.595 36.301 38.000 -0.173 0.000 1.037 428 I HN 0.524 nan 8.210 nan 0.000 0.398 429 G N 1.414 110.163 108.800 -0.086 0.000 2.547 429 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 429 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 429 G C 1.735 176.624 174.900 -0.017 0.000 1.140 429 G CA 0.952 46.031 45.100 -0.034 0.000 0.760 429 G HN 0.296 nan 8.290 nan 0.000 0.583 430 L N -0.295 120.904 121.223 -0.040 0.000 2.044 430 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 430 L C 2.761 179.641 176.870 0.017 0.000 1.075 430 L CA 1.420 56.252 54.840 -0.013 0.000 0.747 430 L CB -0.297 41.750 42.059 -0.021 0.000 0.903 430 L HN 0.199 nan 8.230 nan 0.000 0.435 431 K N -0.691 119.697 120.400 -0.021 0.000 2.439 431 K HA -0.097 4.223 4.320 -0.000 0.000 0.197 431 K C 2.003 178.617 176.600 0.022 0.000 1.041 431 K CA 0.522 56.806 56.287 -0.004 0.000 0.970 431 K CB 0.055 32.475 32.500 -0.133 0.000 0.773 431 K HN 0.352 nan 8.250 nan 0.000 0.479 432 C N 0.292 119.580 119.300 -0.021 0.000 2.543 432 C HA 0.029 4.489 4.460 -0.000 0.000 0.281 432 C C 2.408 177.491 174.990 0.156 0.000 1.276 432 C CA 0.110 59.108 59.018 -0.032 0.000 1.700 432 C CB -0.759 26.875 27.740 -0.177 0.000 2.093 432 C HN 0.490 nan 8.230 nan 0.000 0.488 433 L N 0.885 122.233 121.223 0.208 0.000 2.021 433 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 433 L C 2.459 179.435 176.870 0.177 0.000 1.074 433 L CA 1.834 56.819 54.840 0.242 0.000 0.760 433 L CB -0.662 41.478 42.059 0.134 0.000 0.889 433 L HN 0.510 nan 8.230 nan 0.000 0.433 434 E N -1.622 118.664 120.200 0.142 0.000 2.516 434 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 434 E C 0.954 177.509 176.600 -0.075 0.000 1.069 434 E CA 0.497 56.938 56.400 0.069 0.000 0.876 434 E CB 0.053 29.817 29.700 0.106 0.000 0.843 434 E HN 0.590 nan 8.360 nan 0.000 0.530 435 H N -1.281 117.827 119.070 0.064 0.000 2.893 435 H HA 0.204 4.760 4.556 -0.000 0.000 0.270 435 H C -0.098 175.303 175.328 0.122 0.000 1.095 435 H CA -0.145 55.945 56.048 0.070 0.000 1.186 435 H CB 0.735 30.520 29.762 0.038 0.000 1.562 435 H HN -0.071 nan 8.280 nan 0.000 0.536 436 L N -0.724 120.624 121.223 0.209 0.000 4.429 436 L HA -0.262 4.078 4.340 -0.000 0.000 0.422 436 L C 1.284 178.338 176.870 0.307 0.000 1.149 436 L CA 0.501 55.494 54.840 0.255 0.000 0.972 436 L CB -2.182 39.964 42.059 0.145 0.000 2.059 436 L HN 0.325 nan 8.230 nan 0.000 0.870 437 F N -0.296 119.684 119.950 0.051 0.000 2.184 437 F HA -0.261 4.266 4.527 -0.000 0.000 0.301 437 F C 1.927 177.628 175.800 -0.164 0.000 1.076 437 F CA 2.235 60.168 58.000 -0.111 0.000 1.295 437 F CB -0.190 38.645 39.000 -0.275 0.000 1.026 437 F HN 0.169 nan 8.300 nan 0.000 0.494 438 F N -1.636 118.459 119.950 0.241 0.000 2.293 438 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 438 F C 2.152 177.965 175.800 0.023 0.000 1.089 438 F CA 0.846 58.896 58.000 0.084 0.000 1.377 438 F CB -1.250 37.939 39.000 0.315 0.000 1.051 438 F HN -0.020 nan 8.300 nan 0.000 0.511 439 F N 0.579 120.626 119.950 0.161 0.000 2.407 439 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 439 F C 1.895 177.684 175.800 -0.018 0.000 1.097 439 F CA 1.231 59.276 58.000 0.074 0.000 1.422 439 F CB 0.002 39.057 39.000 0.092 0.000 1.067 439 F HN -0.300 nan 8.300 nan 0.000 0.539 440 K N -0.271 120.118 120.400 -0.019 0.000 2.373 440 K HA 0.205 4.525 4.320 -0.000 0.000 0.200 440 K C 1.957 178.404 176.600 -0.255 0.000 1.054 440 K CA 0.075 56.291 56.287 -0.118 0.000 1.065 440 K CB -0.040 32.476 32.500 0.027 0.000 0.886 440 K HN 0.326 nan 8.250 nan 0.000 0.546 441 L N 0.539 121.526 121.223 -0.395 0.000 2.005 441 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 441 L C 2.044 178.720 176.870 -0.323 0.000 1.072 441 L CA 1.291 55.835 54.840 -0.493 0.000 0.744 441 L CB -0.125 41.511 42.059 -0.705 0.000 0.895 441 L HN 0.086 nan 8.230 nan 0.000 0.433 442 I N -0.712 119.682 120.570 -0.293 0.000 3.001 442 I HA -0.132 4.038 4.170 -0.000 0.000 0.268 442 I C 1.622 177.589 176.117 -0.249 0.000 1.267 442 I CA 1.029 62.188 61.300 -0.235 0.000 1.472 442 I CB -0.126 37.759 38.000 -0.192 0.000 1.089 442 I HN 0.292 nan 8.210 nan 0.000 0.468 443 G N -0.853 107.772 108.800 -0.291 0.000 3.441 443 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.263 443 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.263 443 G C 0.794 175.590 174.900 -0.173 0.000 1.014 443 G CA -0.007 44.927 45.100 -0.276 0.000 0.833 443 G HN 0.272 nan 8.290 nan 0.000 0.514 444 D N 0.578 120.885 120.400 -0.155 0.000 2.110 444 D HA -0.079 4.561 4.640 -0.000 0.000 0.202 444 D C 2.361 178.619 176.300 -0.071 0.000 0.975 444 D CA 1.832 55.769 54.000 -0.106 0.000 0.839 444 D CB 0.144 40.866 40.800 -0.130 0.000 0.996 444 D HN 0.071 nan 8.370 nan 0.000 0.464 445 T N 0.704 115.212 114.554 -0.077 0.000 2.701 445 T HA -0.027 4.323 4.350 -0.000 0.000 0.263 445 T C -0.924 173.762 174.700 -0.024 0.000 1.040 445 T CA 1.521 63.598 62.100 -0.040 0.000 1.147 445 T CB -1.087 67.761 68.868 -0.033 0.000 0.865 445 T HN 0.168 nan 8.240 nan 0.000 0.426 446 P HA -0.052 nan 4.420 nan 0.000 0.214 446 P C 1.486 178.789 177.300 0.005 0.000 1.169 446 P CA 1.120 64.198 63.100 -0.037 0.000 0.908 446 P CB -0.238 31.406 31.700 -0.092 0.000 0.791 447 I N -0.912 119.649 120.570 -0.015 0.000 2.530 447 I HA -0.233 3.937 4.170 -0.000 0.000 0.257 447 I C 1.729 177.907 176.117 0.102 0.000 1.179 447 I CA 1.354 62.681 61.300 0.046 0.000 1.440 447 I CB -0.576 37.431 38.000 0.012 0.000 1.087 447 I HN -0.022 nan 8.210 nan 0.000 0.440 448 D N 0.190 120.623 120.400 0.055 0.000 2.162 448 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 448 D C 2.396 178.733 176.300 0.061 0.000 0.964 448 D CA 1.971 56.001 54.000 0.050 0.000 0.847 448 D CB -0.172 40.640 40.800 0.019 0.000 0.988 448 D HN 0.348 nan 8.370 nan 0.000 0.480 449 T N -1.177 113.417 114.554 0.068 0.000 2.915 449 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 449 T C 1.974 176.735 174.700 0.101 0.000 1.071 449 T CA 0.478 62.617 62.100 0.065 0.000 1.132 449 T CB -0.619 68.283 68.868 0.056 0.000 0.878 449 T HN 0.026 nan 8.240 nan 0.000 0.479 450 F N 1.846 121.788 119.950 -0.013 0.000 2.146 450 F HA 0.226 4.753 4.527 -0.000 0.000 0.298 450 F C 1.865 177.661 175.800 -0.006 0.000 1.096 450 F CA 0.756 58.749 58.000 -0.011 0.000 1.275 450 F CB -0.373 38.618 39.000 -0.014 0.000 1.008 450 F HN 0.106 nan 8.300 nan 0.000 0.480 451 L N -0.707 120.492 121.223 -0.040 0.000 2.240 451 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 451 L C 2.474 179.268 176.870 -0.127 0.000 1.106 451 L CA 0.650 55.403 54.840 -0.145 0.000 0.793 451 L CB -0.500 41.552 42.059 -0.011 0.000 0.927 451 L HN 0.197 nan 8.230 nan 0.000 0.446 452 M N -0.475 119.087 119.600 -0.064 0.000 2.067 452 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 452 M C 2.202 178.458 176.300 -0.074 0.000 1.069 452 M CA 1.820 57.092 55.300 -0.047 0.000 1.117 452 M CB -0.475 32.117 32.600 -0.014 0.000 1.334 452 M HN 0.239 nan 8.290 nan 0.000 0.407 453 E N 0.556 120.700 120.200 -0.094 0.000 2.033 453 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 453 E C 2.005 178.518 176.600 -0.145 0.000 1.011 453 E CA 1.780 58.119 56.400 -0.102 0.000 0.815 453 E CB -0.062 29.581 29.700 -0.095 0.000 0.755 453 E HN 0.402 nan 8.360 nan 0.000 0.451 454 M N 0.166 119.610 119.600 -0.261 0.000 2.082 454 M HA -0.207 4.273 4.480 -0.000 0.000 0.258 454 M C 2.268 178.492 176.300 -0.127 0.000 1.069 454 M CA 1.103 56.262 55.300 -0.236 0.000 1.102 454 M CB -0.196 32.190 32.600 -0.356 0.000 1.336 454 M HN 0.241 nan 8.290 nan 0.000 0.404 455 L N 0.093 121.251 121.223 -0.109 0.000 2.456 455 L HA -0.064 4.276 4.340 -0.000 0.000 0.224 455 L C 0.907 177.762 176.870 -0.025 0.000 1.148 455 L CA 1.408 56.214 54.840 -0.057 0.000 0.825 455 L CB -0.699 41.331 42.059 -0.048 0.000 0.937 455 L HN 0.334 nan 8.230 nan 0.000 0.450 456 E N -0.056 120.124 120.200 -0.034 0.000 3.659 456 E HA 0.477 4.827 4.350 -0.000 0.000 0.217 456 E C -0.825 175.766 176.600 -0.015 0.000 1.141 456 E CA -0.234 56.157 56.400 -0.015 0.000 1.340 456 E CB 0.397 30.085 29.700 -0.020 0.000 1.295 456 E HN 0.231 nan 8.360 nan 0.000 0.434 457 A N 2.087 124.907 122.820 0.000 0.000 2.486 457 A HA 0.625 4.945 4.320 -0.000 0.000 0.300 457 A C -2.613 174.998 177.584 0.046 0.000 1.048 457 A CA -1.386 50.653 52.037 0.002 0.000 0.696 457 A CB 0.879 19.866 19.000 -0.022 0.000 1.278 457 A HN 0.340 nan 8.150 nan 0.000 0.405 458 P HA 0.042 nan 4.420 nan 0.000 0.268 458 P C -0.563 176.826 177.300 0.147 0.000 1.208 458 P CA 0.230 63.359 63.100 0.049 0.000 0.777 458 P CB 0.095 31.796 31.700 0.001 0.000 0.875 459 H N 1.408 120.466 119.070 -0.019 0.000 3.091 459 H HA -0.027 4.529 4.556 -0.000 0.000 0.289 459 H C 1.049 176.368 175.328 -0.015 0.000 0.995 459 H CA -0.398 55.639 56.048 -0.017 0.000 1.461 459 H CB 0.768 30.522 29.762 -0.014 0.000 1.510 459 H HN 0.397 nan 8.280 nan 0.000 0.546 460 Q N 3.609 123.461 119.800 0.085 0.000 2.376 460 Q HA 0.012 4.352 4.340 -0.000 0.000 0.206 460 Q C 0.179 176.197 176.000 0.030 0.000 0.921 460 Q CA 0.367 56.197 55.803 0.043 0.000 0.911 460 Q CB 0.118 28.867 28.738 0.020 0.000 1.032 460 Q HN 0.794 nan 8.270 nan 0.000 0.510 461 M N -2.959 116.653 119.600 0.020 0.000 7.319 461 M HA -0.264 4.216 4.480 -0.000 0.000 0.254 461 M C 0.238 176.540 176.300 0.002 0.000 0.480 461 M CA 1.232 56.537 55.300 0.008 0.000 1.311 461 M CB -2.383 30.230 32.600 0.021 0.000 0.421 461 M HN 0.115 nan 8.290 nan 0.000 0.234 462 T N 0.000 114.554 114.554 0.001 0.000 3.816 462 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 462 T CA 0.000 62.100 62.100 0.000 0.000 1.349 462 T CB 0.000 68.870 68.868 0.003 0.000 0.612 462 T HN 0.000 nan 8.240 nan 0.000 0.658